4-amino-N-(butan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]pyridine-2-carboxamide

• ChemBase编号: 792074
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: C(=O)(N(Cc1c(ccs1)C)C(CC)C)c1cc(N)ccn1
• Canonical SMILES: CCC(N(C(=O)c1nccc(c1)N)Cc1sccc1C)C
• InChI: InChI=1S/C16H21N3OS/c1-4-12(3)19(10-15-11(2)6-8-21-15)16(20)14-9-13(17)5-7-18-14/h5-9,12H,4,10H2,1-3H3,(H2,17,18)
• InChIKey: GCNIAZJOHIQTIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-N-(butan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: 4-amino-N-[(3-methylthiophen-2-yl)methyl]-N-(sec-butyl)pyridine-2-carboxamide
• 别名: 4-amino-N-(sec-butyl)-N-[(3-methyl-2-thienyl)methyl]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.966865
• LogD (pH = 7.4): 3.055899
• Log P: 3.0571713
• 摩尔折射率: 87.3364 cm^3
• 极化性: 32.616386 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.89
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5